4-(1,2-Dihydroxyethyl)-8-hydroxy-6-methoxyisochromen-1-one
| Internal ID | 0c917396-a12d-40be-b28d-2cfbadd8505d |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 4-(1,2-dihydroxyethyl)-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)O)C(=O)OC=C2C(CO)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)O)C(=O)OC=C2C(CO)O |
| InChI | InChI=1S/C12H12O6/c1-17-6-2-7-8(10(15)4-13)5-18-12(16)11(7)9(14)3-6/h2-3,5,10,13-15H,4H2,1H3 |
| InChI Key | PXVJZGHNODLJCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O6 |
| Molecular Weight | 252.22 g/mol |
| Exact Mass | 252.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9070 | 90.70% |
| Caco-2 | - | 0.5628 | 56.28% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6260 | 62.60% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7854 | 78.54% |
| P-glycoprotein inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein substrate | - | 0.8784 | 87.84% |
| CYP3A4 substrate | - | 0.5086 | 50.86% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8824 | 88.24% |
| CYP2C9 inhibition | - | 0.9460 | 94.60% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.8958 | 89.58% |
| CYP1A2 inhibition | - | 0.6249 | 62.49% |
| CYP2C8 inhibition | - | 0.7691 | 76.91% |
| CYP inhibitory promiscuity | - | 0.8589 | 85.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | + | 0.5250 | 52.50% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8771 | 87.71% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | - | 0.6415 | 64.15% |
| skin sensitisation | - | 0.9015 | 90.15% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7943 | 79.43% |
| Acute Oral Toxicity (c) | III | 0.7939 | 79.39% |
| Estrogen receptor binding | - | 0.5935 | 59.35% |
| Androgen receptor binding | + | 0.6775 | 67.75% |
| Thyroid receptor binding | - | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | + | 0.7902 | 79.02% |
| Aromatase binding | - | 0.5523 | 55.23% |
| PPAR gamma | + | 0.6668 | 66.68% |
| Honey bee toxicity | - | 0.8268 | 82.68% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5866 | 58.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.42% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.17% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.73% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.54% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.88% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.95% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.17% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815230 |
| LOTUS | LTS0255324 |
| wikiData | Q104195536 |